CAS 24880-45-3|clupanodonic acid|(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid|all-cis-7,10,13,16,19-Docosapentaenoic acid|(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acid|docos...

General Information

Structure

Molecular Formula

C₂₂H₃₄O₂

Molecular Mass

330.50416

Exact Mass

330.25588033

Charge

InChI

InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-

InChIKey

YUFFSWGQGVEMMI-JLNKQSITSA-N

Canonic Smiles

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O

Isomeric Smiles

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O

Calculated Properties

JChem

LogD (pH = 7.4)

4.70

LogD (pH = 5.5)

6.46

Log P

7.11

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

4.96

Polar Surface Area

37.30

Polarizability

40.09

Molar Refractivity

110.27

LOG S

-8.91

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

clupanodonic acid

Synonyms

all-cis-7,10,13,16,19-Docosapentaenoic acid(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acid(all Z)-7,10,13,16,19-Docosapentaenoic aciddocosapentaenoic acidDocosapentaenoic acidcis-7,10,13,16,19-Docosapentaenoic aciddocosa-7Z,10Z,13Z,16Z,19Z-pentaenoic acidDPA(7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acidDocosa-7c,10c,13c,16c,19c-pentaensaeureall-cis-7,10,13,16,19-docosapentaenoic acidDPAn-3clupanodonic acid

IUPAC name

(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid

Names and Identifiers

Registration numbers

CAS Number

24880-45-3

MDL Number

MFCD00156103

PubChem SID

2489354616222814787322644

PubChem CID

5497182